Information card for entry 4513178

Structure parameters

• Chemical name: Bis carbon tetrachloride tetrakis-(4-iodophenyl)ethylene
• Formula: C28 H16 Cl8 I4
• Calculated formula: C28 H16 Cl8 I4
• SMILES: C(=C(c1ccc(cc1)I)c1ccc(cc1)I)(c1ccc(cc1)I)c1ccc(cc1)I.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl
• Title of publication: Halogen Bonding in Host‒Guest Compounds: Structures and Kinetics of Enclathration and Desolvation
• Authors of publication: Amombo Noa, Francoise M.; Bourne, Susan A.; Nassimbeni, Luigi R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3271
• a: 18.949 ± 0.0013 Å
• b: 10.3422 ± 0.0007 Å
• c: 17.9428 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3516.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No